Cheminformatic Tools and Databases for Pharmacology

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
M ZALCITABINE (is an active metabolite)

ZALCITABINE


ATC J05AF03

ANTIINFECTIVES
ANTI-HIV AGENTS
ANTIMETABOLITES
NUCLEOSIDE AND NUCLEOTIDE REVERSE TRANSCRIPTASE INHIBITORS

- HIV REVERSE TRANSCRIPTASE (GAG-POL)
DNA POLYMERASE-BETA
MITOCHONDRIAL DNA POLYMERASE-GAMMA

PDB 4DQP (TERNARY COMPLEX OF BACILLUS DNA POLYMERASE I LARGE FRAGMENT, DNA DUPLEX, AND DDCTP (PAIRED WITH DG OF TEMPLATE))

LIGAND CODE = DCT (link to the list of PDB complexes)

Download experimental 3D coordinates of DCT with added hydrogens

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE INHIBITOR CHEMBL247 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE Q72547 REVERSE TRANSCRIPTASE/RNASEH HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME HYDROLASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank

2 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ZALCITABINE DISCONTINUED (has an active metabolite)

ZALCITABINE


ATC J05AF03

ANTIINFECTIVES
ANTI-HIV AGENTS
ANTIMETABOLITES
NUCLEOSIDE AND NUCLEOTIDE REVERSE TRANSCRIPTASE INHIBITORS

ORAL

Cmax 119.4 NANOMOLAR

Tmax 0.8 HOUR

F 80 PERCENT

VD 34.7 LITER (65 KILOGRAM)

Cl 17.1 LITER / HOUR

HT 2 HOUR

SOLUBILITY 76.4 MILLIGRAM / MILLILITER IN WATER

DEOXYCYTIDINE KINASE

PDB 2VP9 (STRUCTURAL STUDIES OF NUCLEOSIDE ANALOG AND FEEDBACK INHIBITOR BINDING TO DROSOPHILA MELANOGASTER MULTISUBSTRATE DEOXYRIBONUCLEOSIDE KINASE)

LIGAND CODE = DOC (link to the list of PDB complexes)

Download experimental 3D coordinates of DOC with added hydrogens

HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE INHIBITOR CHEMBL247 HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 REVERSE TRANSCRIPTASE Q72547 REVERSE TRANSCRIPTASE/RNASEH HUMAN IMMUNODEFICIENCY VIRUS 1 ENZYME HYDROLASEANSM (in French)

Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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